data_26980 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Wild type fused Npu DnaE from Nostoc punctiforme with Gly +2 Extein ; _BMRB_accession_number 26980 _BMRB_flat_file_name bmr26980.str _Entry_type original _Submission_date 2016-12-21 _Accession_date 2016-12-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sekar Giridhar . . 2 Cowburn David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 150 "13C chemical shifts" 417 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26979 'Wild type fused Npu DnaE from Nostoc punctiforme with Phe +2 Extein' 26981 'Fused Npu DnaE GEP loop mutant from Nostoc punctiforme with Phe +2 Extein' 26984 'Fused Npu DnaE GEP loop mutant from Nostoc punctiforme with Phe +2 Extein' stop_ _Original_release_date 2016-12-28 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A promiscuous split intein with expanded protein engineering applications ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28739907 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens Adam J. . 2 Sekar Giridhar . . 3 Shah Neel H. . 4 Mostafavi Ana . . 5 Cowburn David . . 6 Muir Tom W. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 114 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8538 _Page_last 8543 _Year 2017 _Details . loop_ _Keyword DnaE Extein 'Nostoc punctiforme' Npu 'Split Intein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Iwai _Saveframe_category citation _Citation_full . _Citation_title ; NMR resonance assignment of DnaE intein from Nostoc punctiforme. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636943 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kimmo Heinamaki . . 2 Jesper Oeemig . . 3 Janica Djupsjobacka . . 4 Hideo Iwai . . stop_ _Journal_abbreviation 'Biomol NMR Assign.' _Journal_name_full . _Journal_volume 3 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 41 _Page_last 43 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Wild type fused Npu DnaE from Nostoc punctiforme with Gly +2 Extein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Wild type fused Npu DnaE' $Npu_DnaE stop_ _System_molecular_weight 16610.7728 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Npu_DnaE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Npu_DnaE _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 144 _Mol_residue_sequence ; AEYALSYETEILTVEYGLLP IGKIVEKRIECTVYSVDNNG NIYTQPVAQWHDRGEQEVFE YCLEDGSLIRATKDHKFMTV DGQMLPIDEIFERELDLMRV DNLPNMIKIATRKYLGKQNV YDIGVERDHNFALKNGFIAS ACGN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 TYR 4 ALA 5 LEU 6 SER 7 TYR 8 GLU 9 THR 10 GLU 11 ILE 12 LEU 13 THR 14 VAL 15 GLU 16 TYR 17 GLY 18 LEU 19 LEU 20 PRO 21 ILE 22 GLY 23 LYS 24 ILE 25 VAL 26 GLU 27 LYS 28 ARG 29 ILE 30 GLU 31 CYS 32 THR 33 VAL 34 TYR 35 SER 36 VAL 37 ASP 38 ASN 39 ASN 40 GLY 41 ASN 42 ILE 43 TYR 44 THR 45 GLN 46 PRO 47 VAL 48 ALA 49 GLN 50 TRP 51 HIS 52 ASP 53 ARG 54 GLY 55 GLU 56 GLN 57 GLU 58 VAL 59 PHE 60 GLU 61 TYR 62 CYS 63 LEU 64 GLU 65 ASP 66 GLY 67 SER 68 LEU 69 ILE 70 ARG 71 ALA 72 THR 73 LYS 74 ASP 75 HIS 76 LYS 77 PHE 78 MET 79 THR 80 VAL 81 ASP 82 GLY 83 GLN 84 MET 85 LEU 86 PRO 87 ILE 88 ASP 89 GLU 90 ILE 91 PHE 92 GLU 93 ARG 94 GLU 95 LEU 96 ASP 97 LEU 98 MET 99 ARG 100 VAL 101 ASP 102 ASN 103 LEU 104 PRO 105 ASN 106 MET 107 ILE 108 LYS 109 ILE 110 ALA 111 THR 112 ARG 113 LYS 114 TYR 115 LEU 116 GLY 117 LYS 118 GLN 119 ASN 120 VAL 121 TYR 122 ASP 123 ILE 124 GLY 125 VAL 126 GLU 127 ARG 128 ASP 129 HIS 130 ASN 131 PHE 132 ALA 133 LEU 134 LYS 135 ASN 136 GLY 137 PHE 138 ILE 139 ALA 140 SER 141 ALA 142 CYS 143 GLY 144 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Npu_DnaE 'Nostoc punctiforme' 272131 Bacteria . Nostoc punctiforme 'Fused Npu DnaE construct' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Npu_DnaE 'recombinant technology' . Escherichia coli . pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' TCEP 2 mM 'natural abundance' $Npu_DnaE 400 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version any loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'Spectrum processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_NMR_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_CondSet1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file /home/gsekar/nmr_assignments/aey_npufus_cfn_1/ccpnmr/cgn.prot.' loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $CondSet1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Wild type fused Npu DnaE' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ALA C C 173.130 . 1 2 1 1 ALA CA C 51.935 0.0 1 3 1 1 ALA CB C 19.362 . 1 4 2 2 GLU H H 8.471 0.001 1 5 2 2 GLU C C 174.882 . 1 6 2 2 GLU CA C 55.746 0.0 1 7 2 2 GLU CB C 30.768 . 1 8 2 2 GLU N N 119.086 0.007 1 9 3 3 TYR H H 7.672 0.0 1 10 3 3 TYR CA C 55.387 0.0 1 11 3 3 TYR CB C 38.075 . 1 12 3 3 TYR N N 119.911 0.001 1 13 4 4 ALA C C 175.122 . 1 14 4 4 ALA CA C 53.124 . 1 15 4 4 ALA CB C 23.555 . 1 16 5 5 LEU H H 9.524 0.001 1 17 5 5 LEU C C 176.572 0.0 1 18 5 5 LEU CA C 53.986 0.0 1 19 5 5 LEU CB C 46.343 0.0 1 20 5 5 LEU N N 119.768 0.014 1 21 6 6 SER H H 7.845 0.003 1 22 6 6 SER C C 174.909 0.0 1 23 6 6 SER CA C 59.700 0.0 1 24 6 6 SER CB C 64.131 0.0 1 25 6 6 SER N N 113.702 0.011 1 26 7 7 TYR H H 9.440 0.001 1 27 7 7 TYR C C 175.924 . 1 28 7 7 TYR CA C 62.408 0.0 1 29 7 7 TYR CB C 40.660 0.0 1 30 7 7 TYR N N 121.135 0.01 1 31 8 8 GLU H H 9.323 0.003 1 32 8 8 GLU C C 176.120 . 1 33 8 8 GLU CA C 57.029 0.0 1 34 8 8 GLU CB C 28.459 0.0 1 35 8 8 GLU N N 112.230 0.014 1 36 9 9 THR H H 8.005 0.003 1 37 9 9 THR C C 173.899 . 1 38 9 9 THR CA C 65.306 . 1 39 9 9 THR CB C 68.861 . 1 40 9 9 THR N N 120.543 0.02 1 41 10 10 GLU H H 9.229 0.002 1 42 10 10 GLU C C 175.005 0.0 1 43 10 10 GLU CA C 56.789 0.0 1 44 10 10 GLU CB C 31.849 . 1 45 10 10 GLU N N 129.888 0.009 1 46 11 11 ILE H H 8.988 0.003 1 47 11 11 ILE C C 175.428 0.0 1 48 11 11 ILE CA C 59.311 0.0 1 49 11 11 ILE CB C 39.810 0.0 1 50 11 11 ILE N N 123.079 0.011 1 51 12 12 LEU H H 7.249 0.003 1 52 12 12 LEU C C 175.438 . 1 53 12 12 LEU CA C 56.111 . 1 54 12 12 LEU CB C 42.497 0.0 1 55 12 12 LEU N N 124.828 0.014 1 56 13 13 THR H H 7.720 0.002 1 57 13 13 THR C C 176.201 0.0 1 58 13 13 THR CA C 59.320 0.0 1 59 13 13 THR CB C 73.288 0.0 1 60 13 13 THR N N 116.183 0.008 1 61 14 14 VAL H H 8.940 0.002 1 62 14 14 VAL C C 179.040 0.0 1 63 14 14 VAL CA C 65.898 0.0 1 64 14 14 VAL CB C 33.283 . 1 65 14 14 VAL N N 125.037 0.015 1 66 15 15 GLU H H 10.062 0.002 1 67 15 15 GLU C C 178.467 . 1 68 15 15 GLU CA C 60.503 . 1 69 15 15 GLU CB C 28.346 . 1 70 15 15 GLU N N 116.315 0.01 1 71 16 16 TYR H H 7.465 0.003 1 72 16 16 TYR C C 176.042 0.0 1 73 16 16 TYR CA C 56.241 0.0 1 74 16 16 TYR CB C 40.487 0.0 1 75 16 16 TYR N N 111.650 0.006 1 76 17 17 GLY H H 7.264 0.002 1 77 17 17 GLY C C 176.127 0.0 1 78 17 17 GLY CA C 45.343 0.0 1 79 17 17 GLY N N 108.968 0.034 1 80 18 18 LEU H H 8.796 0.003 1 81 18 18 LEU C C 177.426 . 1 82 18 18 LEU CA C 55.667 0.0 1 83 18 18 LEU CB C 42.548 0.0 1 84 18 18 LEU N N 126.954 0.043 1 85 19 19 LEU H H 8.799 0.0 1 86 19 19 LEU C C 174.084 . 1 87 19 19 LEU CA C 51.597 0.0 1 88 19 19 LEU CB C 47.321 . 1 89 19 19 LEU N N 124.346 0.0 1 90 20 20 PRO C C 178.503 0.0 1 91 20 20 PRO CA C 62.100 0.0 1 92 20 20 PRO CB C 32.345 . 1 93 21 21 ILE H H 9.595 0.002 1 94 21 21 ILE C C 175.672 . 1 95 21 21 ILE CA C 64.833 0.0 1 96 21 21 ILE CB C 37.821 . 1 97 21 21 ILE N N 127.929 0.023 1 98 22 22 GLY H H 8.825 0.002 1 99 22 22 GLY C C 174.692 0.0 1 100 22 22 GLY CA C 45.358 0.0 1 101 22 22 GLY N N 109.411 0.022 1 102 23 23 LYS H H 6.182 0.003 1 103 23 23 LYS C C 178.033 . 1 104 23 23 LYS CA C 58.714 0.0 1 105 23 23 LYS CB C 33.234 . 1 106 23 23 LYS N N 118.987 0.014 1 107 24 24 ILE H H 7.329 0.002 1 108 24 24 ILE C C 178.039 . 1 109 24 24 ILE CA C 65.485 . 1 110 24 24 ILE CB C 38.432 . 1 111 24 24 ILE N N 117.050 0.008 1 112 25 25 VAL H H 8.218 0.002 1 113 25 25 VAL C C 178.663 0.0 1 114 25 25 VAL CA C 67.545 . 1 115 25 25 VAL CB C 31.693 . 1 116 25 25 VAL N N 115.427 0.018 1 117 26 26 GLU H H 8.797 0.002 1 118 26 26 GLU C C 178.794 0.0 1 119 26 26 GLU CA C 60.182 0.0 1 120 26 26 GLU CB C 29.839 0.0 1 121 26 26 GLU N N 120.361 0.005 1 122 27 27 LYS H H 7.674 0.002 1 123 27 27 LYS C C 174.662 0.0 1 124 27 27 LYS CA C 54.556 0.0 1 125 27 27 LYS CB C 31.563 0.0 1 126 27 27 LYS N N 113.265 0.073 1 127 28 28 ARG H H 7.494 0.003 1 128 28 28 ARG C C 174.539 . 1 129 28 28 ARG CA C 56.003 0.0 1 130 28 28 ARG CB C 27.562 0.0 1 131 28 28 ARG N N 123.875 0.013 1 132 29 29 ILE H H 8.471 0.005 1 133 29 29 ILE C C 176.986 0.0 1 134 29 29 ILE CA C 63.364 0.0 1 135 29 29 ILE CB C 38.928 . 1 136 29 29 ILE N N 118.000 0.05 1 137 30 30 GLU H H 8.508 0.001 1 138 30 30 GLU C C 175.472 . 1 139 30 30 GLU CA C 56.242 . 1 140 30 30 GLU CB C 28.811 0.0 1 141 30 30 GLU N N 129.233 0.006 1 142 31 31 CYS H H 8.216 0.003 1 143 31 31 CYS C C 171.500 0.0 1 144 31 31 CYS CA C 56.028 . 1 145 31 31 CYS CB C 30.281 0.0 1 146 31 31 CYS N N 119.014 0.053 1 147 32 32 THR H H 10.776 0.003 1 148 32 32 THR C C 174.089 . 1 149 32 32 THR CA C 62.800 0.0 1 150 32 32 THR CB C 68.299 0.0 1 151 32 32 THR N N 121.708 0.005 1 152 33 33 VAL H H 8.729 0.001 1 153 33 33 VAL C C 173.687 0.0 1 154 33 33 VAL CA C 59.169 . 1 155 33 33 VAL CB C 33.219 . 1 156 33 33 VAL N N 119.405 0.009 1 157 34 34 TYR H H 9.003 0.004 1 158 34 34 TYR C C 174.978 . 1 159 34 34 TYR CA C 57.296 . 1 160 34 34 TYR CB C 40.244 . 1 161 34 34 TYR N N 117.598 0.013 1 162 35 35 SER H H 8.742 0.002 1 163 35 35 SER C C 170.845 0.0 1 164 35 35 SER CA C 56.800 0.0 1 165 35 35 SER CB C 66.824 0.0 1 166 35 35 SER N N 115.945 0.026 1 167 36 36 VAL H H 9.163 0.003 1 168 36 36 VAL C C 176.652 . 1 169 36 36 VAL CA C 59.443 0.0 1 170 36 36 VAL CB C 35.171 . 1 171 36 36 VAL N N 117.645 0.013 1 172 37 37 ASP H H 8.642 0.001 1 173 37 37 ASP C C 175.001 0.0 1 174 37 37 ASP CA C 52.151 . 1 175 37 37 ASP CB C 41.930 0.0 1 176 37 37 ASP N N 124.211 0.05 1 177 38 38 ASN H H 8.734 0.003 1 178 38 38 ASN HD21 H 7.513 0.0 1 179 38 38 ASN HD22 H 6.791 0.0 1 180 38 38 ASN C C 175.807 0.0 1 181 38 38 ASN CA C 55.408 0.0 1 182 38 38 ASN CB C 38.210 0.0 1 183 38 38 ASN N N 115.244 0.021 1 184 38 38 ASN ND2 N 111.633 0.004 1 185 39 39 ASN H H 8.401 0.004 1 186 39 39 ASN HD21 H 7.660 . 1 187 39 39 ASN HD22 H 6.830 0.0 1 188 39 39 ASN C C 175.278 0.0 1 189 39 39 ASN CA C 52.958 . 1 190 39 39 ASN CB C 40.220 0.0 1 191 39 39 ASN N N 117.030 0.016 1 192 39 39 ASN ND2 N 113.800 0.0 1 193 40 40 GLY H H 8.116 0.003 1 194 40 40 GLY C C 173.992 . 1 195 40 40 GLY CA C 45.720 . 1 196 40 40 GLY N N 108.296 0.02 1 197 41 41 ASN H H 8.598 0.004 1 198 41 41 ASN HD21 H 8.400 . 1 199 41 41 ASN HD22 H 7.130 0.0 1 200 41 41 ASN C C 174.283 . 1 201 41 41 ASN CA C 53.451 0.0 1 202 41 41 ASN CB C 39.392 . 1 203 41 41 ASN N N 120.019 0.011 1 204 41 41 ASN ND2 N 117.485 0.085 1 205 42 42 ILE H H 8.426 0.003 1 206 42 42 ILE C C 176.368 . 1 207 42 42 ILE CA C 60.007 . 1 208 42 42 ILE CB C 39.232 0.0 1 209 42 42 ILE N N 123.402 0.019 1 210 43 43 TYR H H 9.341 0.004 1 211 43 43 TYR C C 172.159 0.0 1 212 43 43 TYR CA C 55.884 0.0 1 213 43 43 TYR CB C 40.048 . 1 214 43 43 TYR N N 127.383 0.024 1 215 44 44 THR H H 7.889 0.003 1 216 44 44 THR C C 174.916 . 1 217 44 44 THR CA C 58.227 0.0 1 218 44 44 THR CB C 70.618 0.0 1 219 44 44 THR N N 107.144 0.024 1 220 45 45 GLN H H 8.801 0.0 1 221 45 45 GLN C C 171.439 . 1 222 45 45 GLN CA C 53.766 . 1 223 45 45 GLN CB C 29.989 . 1 224 45 45 GLN N N 117.037 0.0 1 225 46 46 PRO C C 177.364 0.0 1 226 46 46 PRO CA C 62.420 0.0 1 227 46 46 PRO CB C 32.500 . 1 228 47 47 VAL H H 8.415 0.003 1 229 47 47 VAL C C 175.362 0.0 1 230 47 47 VAL CA C 65.634 0.0 1 231 47 47 VAL CB C 31.914 0.0 1 232 47 47 VAL N N 121.106 0.015 1 233 48 48 ALA H H 8.365 0.002 1 234 48 48 ALA C C 176.147 0.0 1 235 48 48 ALA CA C 51.683 0.0 1 236 48 48 ALA CB C 22.220 0.0 1 237 48 48 ALA N N 127.912 0.014 1 238 49 49 GLN H H 6.825 0.002 1 239 49 49 GLN HE21 H 7.589 0.0 1 240 49 49 GLN HE22 H 6.774 0.0 1 241 49 49 GLN C C 173.153 . 1 242 49 49 GLN CA C 54.688 . 1 243 49 49 GLN CB C 33.953 . 1 244 49 49 GLN N N 113.361 0.073 1 245 49 49 GLN NE2 N 111.983 0.197 1 246 50 50 TRP H H 8.604 0.001 1 247 50 50 TRP HE1 H 9.494 . 1 248 50 50 TRP C C 174.316 0.0 1 249 50 50 TRP CA C 58.824 0.0 1 250 50 50 TRP CB C 32.120 0.0 1 251 50 50 TRP N N 122.930 0.003 1 252 50 50 TRP NE1 N 127.681 0.0 1 253 51 51 HIS H H 8.672 0.001 1 254 51 51 HIS C C 173.626 . 1 255 51 51 HIS CA C 55.229 . 1 256 51 51 HIS CB C 32.082 0.0 1 257 51 51 HIS N N 119.534 0.015 1 258 52 52 ASP H H 9.091 0.001 1 259 52 52 ASP C C 177.336 0.0 1 260 52 52 ASP CA C 53.962 0.0 1 261 52 52 ASP CB C 40.928 . 1 262 52 52 ASP N N 127.633 0.012 1 263 53 53 ARG H H 8.168 0.002 1 264 53 53 ARG C C 175.901 0.0 1 265 53 53 ARG CA C 54.575 0.0 1 266 53 53 ARG CB C 29.853 . 1 267 53 53 ARG N N 123.561 0.006 1 268 54 54 GLY H H 8.560 0.002 1 269 54 54 GLY C C 172.400 . 1 270 54 54 GLY CA C 45.097 0.0 1 271 54 54 GLY N N 109.732 0.004 1 272 55 55 GLU H H 8.163 0.001 1 273 55 55 GLU C C 176.759 . 1 274 55 55 GLU CA C 56.060 0.0 1 275 55 55 GLU CB C 30.625 0.0 1 276 55 55 GLU N N 118.574 0.061 1 277 56 56 GLN H H 8.548 0.002 1 278 56 56 GLN HE21 H 7.276 . 1 279 56 56 GLN HE22 H 6.838 . 1 280 56 56 GLN C C 174.445 0.0 1 281 56 56 GLN CA C 53.410 . 1 282 56 56 GLN CB C 33.315 0.0 1 283 56 56 GLN N N 121.727 0.012 1 284 56 56 GLN NE2 N 111.262 0.003 1 285 57 57 GLU H H 8.783 0.002 1 286 57 57 GLU C C 175.814 . 1 287 57 57 GLU CA C 57.907 0.0 1 288 57 57 GLU CB C 30.685 0.0 1 289 57 57 GLU N N 119.594 0.024 1 290 58 58 VAL H H 8.408 0.002 1 291 58 58 VAL C C 173.359 0.0 1 292 58 58 VAL CA C 62.129 0.0 1 293 58 58 VAL CB C 34.474 0.0 1 294 58 58 VAL N N 124.270 0.006 1 295 59 59 PHE H H 8.654 0.002 1 296 59 59 PHE C C 172.418 0.0 1 297 59 59 PHE CA C 56.510 . 1 298 59 59 PHE CB C 43.107 . 1 299 59 59 PHE N N 124.754 0.026 1 300 60 60 GLU H H 9.297 0.002 1 301 60 60 GLU C C 174.361 0.0 1 302 60 60 GLU CA C 54.717 0.0 1 303 60 60 GLU CB C 33.634 . 1 304 60 60 GLU N N 120.670 0.006 1 305 61 61 TYR H H 9.772 0.001 1 306 61 61 TYR C C 173.932 0.0 1 307 61 61 TYR CA C 57.316 . 1 308 61 61 TYR CB C 37.868 0.0 1 309 61 61 TYR N N 130.814 0.004 1 310 62 62 CYS H H 8.652 0.002 1 311 62 62 CYS C C 174.806 0.0 1 312 62 62 CYS CA C 57.159 . 1 313 62 62 CYS CB C 27.184 . 1 314 62 62 CYS N N 124.083 0.059 1 315 63 63 LEU H H 9.442 0.002 1 316 63 63 LEU C C 179.711 0.0 1 317 63 63 LEU CA C 55.600 0.0 1 318 63 63 LEU CB C 41.577 . 1 319 63 63 LEU N N 129.946 0.036 1 320 64 64 GLU H H 8.495 0.004 1 321 64 64 GLU C C 175.513 . 1 322 64 64 GLU CA C 59.817 0.0 1 323 64 64 GLU CB C 30.673 0.0 1 324 64 64 GLU N N 118.146 0.071 1 325 65 65 ASP H H 7.532 0.003 1 326 65 65 ASP C C 177.315 0.0 1 327 65 65 ASP CA C 53.300 . 1 328 65 65 ASP CB C 40.504 0.0 1 329 65 65 ASP N N 114.234 0.023 1 330 66 66 GLY H H 8.204 0.003 1 331 66 66 GLY C C 174.570 0.0 1 332 66 66 GLY CA C 45.326 0.0 1 333 66 66 GLY N N 108.926 0.019 1 334 67 67 SER H H 8.231 0.009 1 335 67 67 SER C C 172.199 0.0 1 336 67 67 SER CA C 59.833 0.0 1 337 67 67 SER CB C 63.949 0.0 1 338 67 67 SER N N 117.703 0.036 1 339 68 68 LEU H H 8.180 0.003 1 340 68 68 LEU C C 177.699 0.0 1 341 68 68 LEU CA C 54.145 . 1 342 68 68 LEU CB C 46.277 . 1 343 68 68 LEU N N 117.926 0.033 1 344 69 69 ILE H H 8.872 0.002 1 345 69 69 ILE C C 174.608 . 1 346 69 69 ILE CA C 61.788 0.0 1 347 69 69 ILE CB C 42.500 0.0 1 348 69 69 ILE N N 122.092 0.026 1 349 70 70 ARG H H 9.532 0.002 1 350 70 70 ARG C C 174.061 . 1 351 70 70 ARG CA C 55.337 0.0 1 352 70 70 ARG CB C 30.043 . 1 353 70 70 ARG N N 129.278 0.007 1 354 71 71 ALA H H 8.978 0.004 1 355 71 71 ALA C C 177.096 0.0 1 356 71 71 ALA CA C 50.557 . 1 357 71 71 ALA CB C 25.150 0.0 1 358 71 71 ALA N N 124.253 0.029 1 359 72 72 THR H H 8.336 0.004 1 360 72 72 THR C C 176.532 0.0 1 361 72 72 THR CA C 62.329 0.0 1 362 72 72 THR CB C 70.123 . 1 363 72 72 THR N N 110.375 0.023 1 364 73 73 LYS H H 9.151 0.002 1 365 73 73 LYS C C 175.948 0.0 1 366 73 73 LYS CA C 58.962 . 1 367 73 73 LYS CB C 32.594 . 1 368 73 73 LYS N N 120.144 0.009 1 369 74 74 ASP H H 8.260 0.004 1 370 74 74 ASP C C 176.541 0.0 1 371 74 74 ASP CA C 53.110 0.0 1 372 74 74 ASP CB C 41.169 . 1 373 74 74 ASP N N 112.965 0.01 1 374 75 75 HIS H H 8.039 0.004 1 375 75 75 HIS CA C 58.491 . 1 376 75 75 HIS CB C 29.798 . 1 377 75 75 HIS N N 120.596 0.002 1 378 76 76 LYS C C 176.805 0.0 1 379 76 76 LYS CA C 57.035 0.0 1 380 76 76 LYS CB C 33.972 . 1 381 77 77 PHE H H 9.103 0.003 1 382 77 77 PHE C C 174.200 0.0 1 383 77 77 PHE CA C 56.615 . 1 384 77 77 PHE CB C 45.963 . 1 385 77 77 PHE N N 124.192 0.007 1 386 78 78 MET H H 8.465 0.005 1 387 78 78 MET C C 178.375 0.0 1 388 78 78 MET CA C 56.104 0.0 1 389 78 78 MET CB C 36.342 . 1 390 78 78 MET N N 119.163 0.029 1 391 79 79 THR H H 9.406 0.001 1 392 79 79 THR C C 177.690 0.0 1 393 79 79 THR CA C 61.305 . 1 394 79 79 THR CB C 71.115 . 1 395 79 79 THR N N 119.184 0.008 1 396 80 80 VAL H H 8.231 0.001 1 397 80 80 VAL C C 174.580 . 1 398 80 80 VAL CA C 64.971 0.0 1 399 80 80 VAL CB C 32.284 0.0 1 400 80 80 VAL N N 119.146 0.025 1 401 81 81 ASP H H 8.091 0.002 1 402 81 81 ASP C C 176.643 . 1 403 81 81 ASP CA C 53.400 . 1 404 81 81 ASP CB C 40.141 0.0 1 405 81 81 ASP N N 117.005 0.048 1 406 82 82 GLY H H 8.343 0.003 1 407 82 82 GLY C C 174.452 0.0 1 408 82 82 GLY CA C 45.909 0.0 1 409 82 82 GLY N N 107.970 0.004 1 410 83 83 GLN H H 7.369 0.003 1 411 83 83 GLN HE21 H 8.037 . 1 412 83 83 GLN HE22 H 6.713 0.0 1 413 83 83 GLN C C 174.464 . 1 414 83 83 GLN CA C 55.414 0.0 1 415 83 83 GLN CB C 30.923 . 1 416 83 83 GLN N N 118.078 0.01 1 417 83 83 GLN NE2 N 112.997 0.006 1 418 84 84 MET H H 8.468 0.001 1 419 84 84 MET C C 175.262 . 1 420 84 84 MET CA C 53.272 . 1 421 84 84 MET CB C 32.634 0.0 1 422 84 84 MET N N 120.125 0.034 1 423 85 85 LEU H H 8.594 0.0 1 424 85 85 LEU C C 173.642 . 1 425 85 85 LEU CA C 51.576 . 1 426 85 85 LEU CB C 45.715 0.0 1 427 85 85 LEU N N 124.556 0.0 1 428 86 86 PRO C C 178.532 0.0 1 429 86 86 PRO CA C 62.863 0.0 1 430 86 86 PRO CB C 32.937 . 1 431 87 87 ILE H H 9.005 0.004 1 432 87 87 ILE C C 175.709 0.0 1 433 87 87 ILE CA C 64.403 . 1 434 87 87 ILE CB C 37.652 . 1 435 87 87 ILE N N 126.679 0.005 1 436 88 88 ASP H H 7.758 0.003 1 437 88 88 ASP C C 178.441 0.0 1 438 88 88 ASP CA C 58.400 0.0 1 439 88 88 ASP CB C 42.215 0.0 1 440 88 88 ASP N N 119.920 0.019 1 441 89 89 GLU H H 7.158 0.003 1 442 89 89 GLU C C 178.172 0.0 1 443 89 89 GLU CA C 59.058 0.0 1 444 89 89 GLU CB C 29.879 . 1 445 89 89 GLU N N 117.124 0.02 1 446 90 90 ILE H H 7.766 0.002 1 447 90 90 ILE C C 178.030 . 1 448 90 90 ILE CA C 66.518 0.0 1 449 90 90 ILE CB C 38.090 . 1 450 90 90 ILE N N 120.908 0.019 1 451 91 91 PHE H H 8.157 0.004 1 452 91 91 PHE C C 178.780 0.0 1 453 91 91 PHE CA C 60.031 . 1 454 91 91 PHE CB C 38.773 0.0 1 455 91 91 PHE N N 116.348 0.066 1 456 92 92 GLU H H 8.697 0.001 1 457 92 92 GLU C C 178.534 . 1 458 92 92 GLU CA C 60.010 0.0 1 459 92 92 GLU CB C 29.797 0.0 1 460 92 92 GLU N N 121.282 0.016 1 461 93 93 ARG H H 8.370 0.002 1 462 93 93 ARG C C 174.549 0.0 1 463 93 93 ARG CA C 56.465 . 1 464 93 93 ARG CB C 30.467 . 1 465 93 93 ARG N N 114.586 0.012 1 466 94 94 GLU H H 7.593 0.004 1 467 94 94 GLU C C 175.649 0.0 1 468 94 94 GLU CA C 56.447 . 1 469 94 94 GLU CB C 26.750 . 1 470 94 94 GLU N N 116.295 0.015 1 471 95 95 LEU H H 8.092 0.002 1 472 95 95 LEU C C 175.338 . 1 473 95 95 LEU CA C 53.559 . 1 474 95 95 LEU CB C 43.021 0.0 1 475 95 95 LEU N N 117.227 0.021 1 476 96 96 ASP H H 8.249 0.002 1 477 96 96 ASP C C 176.870 . 1 478 96 96 ASP CA C 53.990 0.0 1 479 96 96 ASP CB C 42.957 0.0 1 480 96 96 ASP N N 117.037 0.026 1 481 97 97 LEU H H 8.994 0.005 1 482 97 97 LEU C C 176.734 . 1 483 97 97 LEU CA C 56.021 0.0 1 484 97 97 LEU CB C 43.322 0.0 1 485 97 97 LEU N N 124.015 0.059 1 486 98 98 MET H H 8.114 0.002 1 487 98 98 MET C C 175.434 0.0 1 488 98 98 MET CA C 55.782 . 1 489 98 98 MET CB C 34.832 . 1 490 98 98 MET N N 120.240 0.018 1 491 99 99 ARG H H 7.980 0.003 1 492 99 99 ARG C C 175.604 0.0 1 493 99 99 ARG CA C 54.401 0.0 1 494 99 99 ARG CB C 32.357 . 1 495 99 99 ARG N N 123.783 0.015 1 496 100 100 VAL H H 8.872 0.002 1 497 100 100 VAL C C 175.920 0.0 1 498 100 100 VAL CA C 62.268 0.0 1 499 100 100 VAL CB C 32.480 . 1 500 100 100 VAL N N 119.634 0.008 1 501 101 101 ASP H H 8.694 0.002 1 502 101 101 ASP C C 174.058 . 1 503 101 101 ASP CA C 55.047 0.0 1 504 101 101 ASP CB C 40.042 0.0 1 505 101 101 ASP N N 120.153 0.028 1 506 102 102 ASN H H 7.325 0.004 1 507 102 102 ASN C C 172.962 . 1 508 102 102 ASN CA C 51.500 0.0 1 509 102 102 ASN CB C 42.531 0.0 1 510 102 102 ASN N N 114.710 0.011 1 511 103 103 LEU H H 8.211 0.0 1 512 103 103 LEU C C 175.454 . 1 513 103 103 LEU CA C 52.404 0.0 1 514 103 103 LEU CB C 44.477 0.0 1 515 103 103 LEU N N 120.712 0.001 1 516 104 104 PRO C C 176.949 0.0 1 517 104 104 PRO CA C 63.110 . 1 518 104 104 PRO CB C 35.322 0.0 1 519 105 105 ASN H H 8.902 0.004 1 520 105 105 ASN C C 173.141 0.0 1 521 105 105 ASN CA C 54.110 0.0 1 522 105 105 ASN CB C 38.409 . 1 523 105 105 ASN N N 120.988 0.018 1 524 106 106 MET H H 7.296 0.0 1 525 106 106 MET C C 173.925 . 1 526 106 106 MET CA C 53.893 0.0 1 527 106 106 MET CB C 34.801 . 1 528 106 106 MET N N 114.747 0.026 1 529 107 107 ILE H H 8.330 0.002 1 530 107 107 ILE C C 171.662 . 1 531 107 107 ILE CA C 60.699 . 1 532 107 107 ILE CB C 41.940 0.0 1 533 107 107 ILE N N 120.277 0.007 1 534 108 108 LYS H H 8.331 0.003 1 535 108 108 LYS C C 176.219 0.0 1 536 108 108 LYS CA C 55.547 0.0 1 537 108 108 LYS CB C 35.530 0.0 1 538 108 108 LYS N N 124.344 0.005 1 539 109 109 ILE H H 9.832 0.002 1 540 109 109 ILE C C 175.282 . 1 541 109 109 ILE CA C 62.698 0.0 1 542 109 109 ILE CB C 38.950 . 1 543 109 109 ILE N N 121.266 0.018 1 544 110 110 ALA H H 9.541 0.001 1 545 110 110 ALA C C 178.295 0.0 1 546 110 110 ALA CA C 54.400 0.0 1 547 110 110 ALA CB C 21.197 0.0 1 548 110 110 ALA N N 131.090 0.014 1 549 111 111 THR H H 8.030 0.004 1 550 111 111 THR C C 171.197 . 1 551 111 111 THR CA C 60.261 0.0 1 552 111 111 THR CB C 73.334 . 1 553 111 111 THR N N 106.574 0.012 1 554 112 112 ARG H H 8.276 0.002 1 555 112 112 ARG C C 174.755 . 1 556 112 112 ARG CA C 54.300 0.0 1 557 112 112 ARG CB C 33.913 0.0 1 558 112 112 ARG N N 121.377 0.005 1 559 113 113 LYS H H 8.788 0.002 1 560 113 113 LYS C C 174.624 . 1 561 113 113 LYS CA C 54.649 . 1 562 113 113 LYS CB C 36.628 0.0 1 563 113 113 LYS N N 126.606 0.024 1 564 114 114 TYR H H 8.975 0.003 1 565 114 114 TYR C C 174.987 0.0 1 566 114 114 TYR CA C 57.886 0.0 1 567 114 114 TYR CB C 38.336 0.0 1 568 114 114 TYR N N 125.983 0.003 1 569 115 115 LEU H H 7.990 0.003 1 570 115 115 LEU C C 176.739 0.0 1 571 115 115 LEU CA C 54.672 . 1 572 115 115 LEU CB C 42.907 . 1 573 115 115 LEU N N 127.254 0.004 1 574 116 116 GLY H H 5.784 0.006 1 575 116 116 GLY C C 171.838 0.0 1 576 116 116 GLY CA C 44.154 0.0 1 577 116 116 GLY N N 105.353 0.023 1 578 117 117 LYS H H 8.193 0.001 1 579 117 117 LYS C C 177.115 0.0 1 580 117 117 LYS CA C 55.889 0.0 1 581 117 117 LYS CB C 33.202 . 1 582 117 117 LYS N N 118.761 0.03 1 583 118 118 GLN H H 8.668 0.004 1 584 118 118 GLN C C 174.340 0.0 1 585 118 118 GLN CA C 53.600 . 1 586 118 118 GLN CB C 33.116 . 1 587 118 118 GLN N N 119.700 0.045 1 588 119 119 ASN H H 8.873 0.002 1 589 119 119 ASN HD21 H 6.854 0.0 1 590 119 119 ASN HD22 H 7.670 . 1 591 119 119 ASN C C 175.218 0.0 1 592 119 119 ASN CA C 54.800 . 1 593 119 119 ASN CB C 39.607 0.0 1 594 119 119 ASN N N 121.495 0.009 1 595 119 119 ASN ND2 N 113.395 0.005 1 596 120 120 VAL H H 8.169 0.006 1 597 120 120 VAL C C 175.491 0.0 1 598 120 120 VAL CA C 60.150 0.0 1 599 120 120 VAL CB C 35.195 . 1 600 120 120 VAL N N 116.459 0.072 1 601 121 121 TYR H H 8.997 0.003 1 602 121 121 TYR C C 174.529 0.0 1 603 121 121 TYR CA C 58.899 0.0 1 604 121 121 TYR CB C 45.513 . 1 605 121 121 TYR N N 116.025 0.005 1 606 122 122 ASP H H 9.627 0.002 1 607 122 122 ASP C C 173.813 . 1 608 122 122 ASP CA C 53.921 . 1 609 122 122 ASP CB C 45.606 0.0 1 610 122 122 ASP N N 119.871 0.046 1 611 123 123 ILE H H 8.028 0.004 1 612 123 123 ILE C C 174.276 . 1 613 123 123 ILE CA C 59.300 0.0 1 614 123 123 ILE CB C 42.829 0.0 1 615 123 123 ILE N N 111.390 0.015 1 616 124 124 GLY H H 8.111 0.004 1 617 124 124 GLY C C 172.544 . 1 618 124 124 GLY CA C 44.523 . 1 619 124 124 GLY N N 106.157 0.025 1 620 125 125 VAL H H 7.909 0.006 1 621 125 125 VAL C C 175.197 . 1 622 125 125 VAL CA C 59.644 0.0 1 623 125 125 VAL CB C 35.379 0.0 1 624 125 125 VAL N N 113.267 0.014 1 625 126 126 GLU H H 8.570 0.002 1 626 126 126 GLU C C 177.375 0.0 1 627 126 126 GLU CA C 58.291 . 1 628 126 126 GLU CB C 31.020 . 1 629 126 126 GLU N N 118.815 0.055 1 630 127 127 ARG H H 8.585 0.002 1 631 127 127 ARG C C 176.136 0.0 1 632 127 127 ARG CA C 56.110 . 1 633 127 127 ARG CB C 29.215 0.0 1 634 127 127 ARG N N 119.872 0.043 1 635 128 128 ASP H H 7.942 0.0 1 636 128 128 ASP C C 176.802 . 1 637 128 128 ASP CA C 56.912 . 1 638 128 128 ASP CB C 40.912 . 1 639 128 128 ASP N N 118.473 0.001 1 640 130 130 ASN C C 171.867 0.0 1 641 130 130 ASN CA C 53.236 . 1 642 130 130 ASN CB C 41.199 . 1 643 131 131 PHE H H 8.325 0.003 1 644 131 131 PHE C C 173.893 . 1 645 131 131 PHE CA C 56.260 0.0 1 646 131 131 PHE CB C 40.161 . 1 647 131 131 PHE N N 113.057 0.023 1 648 132 132 ALA H H 8.523 0.001 1 649 132 132 ALA C C 178.756 . 1 650 132 132 ALA CA C 51.341 0.0 1 651 132 132 ALA CB C 20.146 . 1 652 132 132 ALA N N 120.943 0.01 1 653 133 133 LEU H H 9.269 0.003 1 654 133 133 LEU C C 177.625 0.0 1 655 133 133 LEU CA C 53.434 . 1 656 133 133 LEU CB C 45.457 0.0 1 657 133 133 LEU N N 121.701 0.011 1 658 134 134 LYS H H 7.838 0.002 1 659 134 134 LYS C C 176.478 . 1 660 134 134 LYS CA C 59.020 . 1 661 134 134 LYS CB C 33.389 . 1 662 134 134 LYS N N 119.233 0.005 1 663 135 135 ASN H H 8.844 0.003 1 664 135 135 ASN C C 174.319 0.0 1 665 135 135 ASN CA C 55.789 . 1 666 135 135 ASN CB C 37.461 0.0 1 667 135 135 ASN N N 118.341 0.029 1 668 136 136 GLY H H 8.392 0.002 1 669 136 136 GLY C C 173.958 0.0 1 670 136 136 GLY CA C 45.977 0.0 1 671 136 136 GLY N N 104.005 0.025 1 672 137 137 PHE H H 6.108 0.002 1 673 137 137 PHE C C 174.230 . 1 674 137 137 PHE CA C 57.391 0.0 1 675 137 137 PHE CB C 39.796 0.0 1 676 137 137 PHE N N 116.655 0.028 1 677 138 138 ILE H H 9.700 0.002 1 678 138 138 ILE C C 174.221 . 1 679 138 138 ILE CA C 57.900 . 1 680 138 138 ILE CB C 36.985 . 1 681 138 138 ILE N N 122.682 0.031 1 682 139 139 ALA H H 8.408 0.002 1 683 139 139 ALA C C 176.632 . 1 684 139 139 ALA CA C 49.363 0.0 1 685 139 139 ALA CB C 21.573 0.0 1 686 139 139 ALA N N 129.118 0.012 1 687 140 140 SER H H 7.547 0.001 1 688 140 140 SER C C 173.545 0.0 1 689 140 140 SER CA C 58.806 0.0 1 690 140 140 SER CB C 64.713 0.0 1 691 140 140 SER N N 111.511 0.01 1 692 141 141 ALA H H 7.786 0.003 1 693 141 141 ALA C C 176.610 0.0 1 694 141 141 ALA CA C 50.238 . 1 695 141 141 ALA CB C 22.725 . 1 696 141 141 ALA N N 126.835 0.03 1 697 142 142 CYS H H 8.561 0.002 1 698 142 142 CYS C C 174.285 . 1 699 142 142 CYS CA C 59.163 0.0 1 700 142 142 CYS CB C 28.118 0.0 1 701 142 142 CYS N N 118.714 0.032 1 702 143 143 GLY H H 8.252 0.005 1 703 143 143 GLY C C 172.799 . 1 704 143 143 GLY CA C 45.433 . 1 705 143 143 GLY N N 110.399 0.006 1 706 144 144 ASN H H 7.860 0.0 1 707 144 144 ASN C C 179.479 . 1 708 144 144 ASN CA C 54.786 . 1 709 144 144 ASN CB C 40.386 . 1 710 144 144 ASN N N 124.052 0.0 1 stop_ save_